5HED

The third PDZ domain from the synaptic protein PSD-95 in complex with a mutant C-terminal peptide derived from CRIPT (T-2F)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-09-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 41 3 2
Unit cell lengths	89.551, 89.551, 89.551
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.559 - 1.700
R-factor	0.1728
Rwork	0.170
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1be9
RMSD bond length	0.014
RMSD bond angle	1.460
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_2026)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.559	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.031	0.302
Number of reflections	13974
<I/σ(I)>	60.017	2.627
Completeness [%]	99.3
Redundancy	9.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	289	Peptide was included in protein buffer to a final molar ratio of 2:1 relative to protein. Reservoir solution contained 1.125 M sodium citrate, pH 7.1. Equal amounts (1.5 microliters) of protein (9 mg/mL) and reservoir solution were mixed and equillibrated against 500 microliters of crystallization buffer.